N-[2-(2,4,6-trimethylphenoxy)ethyl]thiolan-3-amine

• ChemBase ID: 347114
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: c1(c(cc(cc1C)C)C)OCCNC1CCSC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCNC1CSCC1
• InChI: InChI=1S/C15H23NOS/c1-11-8-12(2)15(13(3)9-11)17-6-5-16-14-4-7-18-10-14/h8-9,14,16H,4-7,10H2,1-3H3
• InChIKey: GYGQQUHHPYSTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4,6-trimethylphenoxy)ethyl]thiolan-3-amine
• IUPAC Traditional name: N-[2-(2,4,6-trimethylphenoxy)ethyl]thiolan-3-amine
• Synonyms: N-[2-(mesityloxy)ethyl]tetrahydro-3-thiophenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49416366
• LogD (pH = 7.4): 1.750484
• Log P: 3.6282284
• Molar Refractivity: 80.1109 cm^3
• Polarizability: 31.224066 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.84
• LOG S: -3.41
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5